Transcript Slide 1

SIeve+ Introduction
SIeve+ is a Plug-In module to the DDView+ software which is
integrated in the PDF-4 products. SIeve+ is licensed separately at
an additional cost, except for the PDF-4/Organics database.
SIeve+ will activate for a free 30-day trial period or until the
product is registered. A license for SIeve+ may be purchased
along with a PDF-4 license or following the free 30-day trial
period.
SIeve+ accepts the user data and searches the ICDD reference
databases (PDF-4+, PDF-4/Organics, and PDF-4/Minerals) for
comparison. There are several hundred thousand entries for both
PDF-4+ and PDF-4/Organic databases. Therefore, various
methods and criteria are used to ensure accurate efficient
searches to obtained the accurate matches.
The matched results depend on the criteria and methods
specified. This tutorial demonstrates the available methods and
the operational procedure of SIeve+.
SIeve+ Purpose
SIeve+ will identify patterns of various X-ray powder diffraction
(XRPD) data files:
1.
2.
3.
4.
Single phase XRPD patterns
Multi-phase XRPD patterns
Data file containing only XRPD peaks (*.xml)
Raw instrumental and/or converted data file formats:
CIF
(*.cif)
X-Y
(*.xrd)
GSAS
(*.gsas, *.gss, *.gsa, *.raw, *.dat)
Bruker
(*.uxd)
MDI
(*.mdi)
PANalytical
(*.xrdml, *.udf)
Scintag
(*.ard)
Sietronics
(*.cpi)
ICDD text
(*.csv, *.prn, *.pd3)
SIeve+ Methods
There are different search methods and match criteria used to
get accurate results. They include:
1.
2.
3.
4.
Hanawalt, with the option of 3 rotations. This uses the
strongest line for the search. The rotation involves up to 3
strongest lines
Fink, with the option of 8 rotations. This uses the longest of the
8 strongest lines for the search. The rotation involves up to 8
strongest lines.
Search window and Match window are options for users to
specify the error margin.
GOM, Pattern GOM, and Integral Index are quantities used to
rank the matched reference patterns.
SIeve+ Search/Match Procedure
Specify
Search/Match
Options
(Preferences)
Input User Data
Specify
Search/Match
Options
(Preferences)
Combine with
DDView+
Search Criteria
no
Reasonable
New Match?
Accept Phase
no
yes
Single
Phase?
yes
no
Last
Phase?
yes
End
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SIeve+ User Data Input
Frequently Used Icons
1
2
3
4
1. New Session:
Manually input
peaks
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6
7
8
9
10
2. Open Session:
Peak files
3. Import Session:
Raw experimental
digitized data files
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12
13
SIeve+ Miscellaneous Options
Frequently Used Icons
1
2
3
4
5
6
7
8
9
7. SIeve+ Preference:
Methods and Criteria window•Search/Match error margin
•Wavelength specification
•GOM limit specification
•Hanawalt/Fink with rotation
specification
12. Accept Phase
Comparison between the user
data and reference data continues
after “accepting” the current
matched phase
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11
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SIeve+ Phase Comparison Table
d-spacings/Intensities of Multiphases and reference Patterns
comparison table:
1st & 2nd columns:
Experimental data.
3rd & 4th columns:
First matched reference
pattern data.
5th & 6th columns:
Second matched reference
pattern data.
SIeve+ Example-1
Objective: Search for reference patterns in the PDF
database to match mixed phase peaks in a user file.
1. Click on the Open Session icon:
2. Select a peak file: Session_7_4_5.xml
3. Accept the phase “β – Lactose” with the highest GOM
4. 2nd matched phase “Ibuprofen” is found
SIeve+ Example-1
Interpretation of matched results
Δ =
window * d
tan(arcsin(λ / (2 * d) ))
Goodness of Match (GOM):
GOM = ( 1 - (line error / Δ) ) * ( 1 - (line error / Δ) ) * 1000
A Match - within the range of (experiment Spacing +- Δ)
Red: matched lines
Black: non-matched lines
SIeve+ Example-1
Search/Compare Results Overview
SIeve+ Example-2
Objective: Find matched patterns in the PDF database with the
experimental raw data containing an active pharmaceutical
ingredient, an excipient, and an internal standard.
1. Select Import Session Icon
2. Select a file containing raw data measured
from an instrument
3. There are two options for importing the experimental file:
Advanced: User specifies the file format
Default: Software detects the file format
4. Data processing and peak finding
5. Search the database for matched reference patterns
SIeve+ Example-2
Advanced Experimental Data Input
Advanced data input options:
1. Experimental Wavelength
2. Data points delimiters:
White spaces
Special characters
3. Customized format:
# of intensity points per line
Starting/stopping angles
Step width
Intensity format
4. Import format options
formatted data point preview
graphic plot preview
SIeve+ Example-2
Intensity Import Format
Input option notations:
c
c[#]
n
t
l
N
N[#]
All characters should be skipped.
Skip specified numbers (#) of characters.
All numbers should be skipped.
All text should be skipped.
Skip the rest of a line.
All numbers should be imported.
Import fixed length data (# = fixed length).
SIeve+ Example-2
Data Input Format Auto-Detect
The data is processed
prior to searching the
database.
Zero Correction
Intensity Scaling
Subtract Background
Profile Smoothing
Peak Finding
SIeve+ Example-2
Match Filter
Combine d-I search with other search criteria by
using the search options in the DDView+.
Include only NIST data.
Include compounds containing only one element.
Select the DDView+ search results by
selecting the “Filter Description” from
the SIeve+ window.
SIeve+ Example-2
Final Output
Filter was only used for the initial search. The filter was turned off
after accepting the first and second phases.
SIeve+ Example-2
Graphics Comparison
03-065-1060 Silicon, 00-022-1797 β-D-Mannitol, 00-039-1503 Acetaminophen
Thank you for viewing our
tutorial. Additional tutorials are
available at the ICDD web site
(www.icdd.com).
International Centre for Diffraction Data
12 Campus Boulevard
Newtown Square, PA 19073
Phone: 610.325.9814
Fax: 610.325.9823